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Information card for entry 4114677
Preview
Coordinates | 4114677.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H15 Cl2 Cr O |
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Calculated formula | C10 H15 Cl2 Cr O |
SMILES | [Cr]1234(Cl)(Cl)(=O)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C |
Title of publication | Spin Surface Crossing in Chromium-Mediated Olefin Epoxidation with O2 |
Authors of publication | James S. Hess; Somying Leelasubcharoen; Arnold L. Rheingold; Douglas J. Doren; Klaus H. Theopold |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 2454 - 2455 |
a | 6.3902 ± 0.0002 Å |
b | 8.5992 ± 0.0001 Å |
c | 11.0202 ± 0.0004 Å |
α | 85.291 ± 0.002° |
β | 86.502 ± 0.002° |
γ | 89.568 ± 0.001° |
Cell volume | 602.4 ± 0.03 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0924 |
Residual factor for significantly intense reflections | 0.0666 |
Weighted residual factors for significantly intense reflections | 0.1859 |
Weighted residual factors for all reflections included in the refinement | 0.2086 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.4 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4114677.html
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